4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=10&confId=86">The Proceedings of SAIP2016</a> published on 24 December 2017

Density Functional Theory on a Lattice: Self-consistence Hartree plus Exchange Approximation.

6 Jul 2016, 16:10
1h 50m
Kramer Law building

Kramer Law building

UCT Middle Campus Cape Town
Board: G.308
Poster Presentation Track G - Theoretical and Computational Physics Poster Session (2)

Speaker

Mr Kossi Amouzouvi (University of the Witwatersrand)

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

Yes

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

Yes

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

PhD

Main supervisor (name and email)<br>and his / her institution

Pro. Daniel Joubert: daniel.joubert2@wits.ac.za
University of the Witwatersrand.

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Within an ensemble density functional theory formulation for a finite chain single band Hubbard Hamiltonian we define a ‘Hartree plus Exchange’ approximation that can be solved exactly in a self-consistent framework. In this formulation we exclude a small ‘Correlation’ term. Comparison of the results for a short Hubbard chain with the exact values show that the discontinuity in the Kohn-Sham potential is reproduced well and that the approximate total energy is a good approximation of the exact total energy. The results suggest that it is possible to find a good approximate solution for a Hubbard chain of any length and opens the way for solving interesting models such as Hubbard defect chains in a numerically simple and reliable way.

Primary author

Mr Kossi Amouzouvi (University of the Witwatersrand)

Co-author

Prof. Daniel Joubert (School of Physics, University of the Witwatersrand)

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